First-principles exchange interactions in Fe, Ni, and Co

Abstract

Using a multiple-scattering approach and the local-density and rigid-spin approximations, the exchange interactions are calculated for Fe, Ni, and Co, and the spin-wave spectrum obtained. The interactions contributing to the spin-wave spectrum are found to be rather long-ranged. The exchange parameters are calculated as a function of band filling, and predict transition to antiferromagnetic behavior for electron-deficient alloys of bcc Fe and fcc Co.